(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C15H20N2O3 — CID 7814973

IUPAC(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC[C@@H](C)/C(C)=N\NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N2O3/c1-4-10(2)11(3)16-17-15(18)14-9-19-12-7-5-6-8-13(12)20-14/h5-8,10,14H,4,9H2,1-3H3,(H,17,18)/b16-11-/t10-,14+/m1/s1
InChIKeyCFYRRZXQPMFGEH-VQGQLGIBSA-N
MW276.34 g/mol
LogP2.36
Rot. Bonds4

About (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7814973) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7814973
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC[C@@H](C)/C(C)=N\NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H20N2O3/c1-4-10(2)11(3)16-17-15(18)14-9-19-12-7-5-6-8-13(12)20-14/h5-8,10,14H,4,9H2,1-3H3,(H,17,18)/b16-11-/t10-,14+/m1/s1
InChIKeyCFYRRZXQPMFGEH-VQGQLGIBSA-N
XLogP2.36
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(Z)-hexan-2-ylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238074
(3S)-N-[(E)-(3-methyl-1-phenylbutylidene)amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7493697
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826225
(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6542417
(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7959469
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
(3R)-N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40522736
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7814973) is (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC[C@@H](C)/C(C)=N\NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CFYRRZXQPMFGEH-VQGQLGIBSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-10(2)11(3)16-17-15(18)14-9-19-12-7-5-6-8-13(12)20-14/h5-8,10,14H,4,9H2,1-3H3,(H,17,18)/b16-11-/t10-,14+/m1/s1.
What are the key properties of (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7814973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).